lactofen_CONF172_gas

Title:	lactofen_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363444
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF172_gas
Cl	-0.942109	1.697654	2.538515
F	-5.032828	-0.305493	-0.340905
F	-5.885476	1.555043	0.304107
F	-5.497762	1.217507	-1.788945
O	2.593216	-2.072366	-0.001157
O	0.176098	3.058317	0.181730
O	0.160790	-2.880993	0.309749
O	1.616308	-1.546152	-1.951768
O	0.542239	-4.936451	-0.494952
O	4.801589	-0.858513	-1.174339
O	5.761946	0.366802	0.298057
N	4.806126	0.026723	-0.353556
C	2.348363	0.185252	-0.499888
C	2.395926	-3.460762	-0.235021
C	1.259517	2.251443	0.066043
C	3.565154	0.759986	-0.161575
C	1.191901	0.942408	-0.390295
C	2.482010	2.813982	0.416233
C	2.167618	-1.235598	-0.937113
C	-1.071343	2.549125	-0.012363
C	3.633531	2.065320	0.301505
C	-3.641943	1.580507	-0.387427
C	3.185521	-4.213392	0.820580
C	-1.734850	1.906872	1.030364
C	-1.698972	2.705214	-1.234665
C	0.925158	-3.847784	-0.172640
C	-3.020372	1.433609	0.846397
C	-2.984209	2.222059	-1.425642
C	-5.021967	1.015365	-0.560642
C	-1.248689	-3.119307	0.379756
C	-1.921942	-1.791926	0.628053
H	2.757299	-3.732289	-1.230828
H	0.246125	0.491178	-0.659226
H	2.522736	3.835832	0.767275
H	4.588680	2.499448	0.558896
H	4.244737	-3.975133	0.738562
H	3.063564	-5.284651	0.675931
H	2.850690	-3.959633	1.826180
H	-1.175907	3.207800	-2.037243
H	-3.520344	0.939410	1.668756
H	-3.454935	2.346760	-2.389879
H	-1.455878	-3.827652	1.185369
H	-1.598547	-3.568517	-0.551050
H	-1.556671	-1.319729	1.540281
H	-2.996488	-1.937913	0.728720
H	-1.760181	-1.107128	-0.204416

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.716604
F2	C29	1.339055
F3	C29	1.335923
F4	C29	1.332655
O5	C19	1.325642
O5	C14	1.421710
O6	C20	1.361271
O6	C15	1.355812
O7	C30	1.431197
O7	C26	1.323496
O8	C19	1.195789
O9	C26	1.198210
O10	N12	1.207207
O11	N12	1.205755
N12	C16	1.454147
C13	C16	1.387572
C13	C17	1.386615
C13	C19	1.497548
C14	C26	1.522116
C14	H32	1.093595
C14	C23	1.517961
C15	C17	1.387944
C15	C18	1.390530
C16	C21	1.386728
C17	H33	1.081862
C18	C21	1.378281
C18	H34	1.081234
C20	C24	1.392842
C20	C25	1.382861
C21	H35	1.080290
C22	C28	1.386396
C22	C27	1.389335
C22	C29	1.501285
C23	H37	1.087839
C23	H36	1.088776
C23	H38	1.089833
C24	C27	1.382168
C25	C28	1.386270
C25	H39	1.081814
C27	H40	1.081887
C28	H41	1.080225
C30	C31	1.508927
C30	H42	1.092562
C30	H43	1.091142
C31	H44	1.090208
C31	H45	1.089080
C31	H46	1.090009

Total SCF energy

	Value	Units
Total Energy	-2074.24167147	Eh
Nuclear Repulsion	3435.41896807	Eh
Electronic Energy	-5509.66063953	Eh
One Electron Energy	-9683.03518048	Eh
Two Electron Energy	4173.37454095	Eh
Potential Energy	-4141.85295866	Eh
Kinetic Energy	2067.61128719	Eh
Virial Ratio	2.00320678
Dispersion correction	-0.027835068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.64435	-20.57331	-0.92896
y	-19.29324	20.87424	1.58100
z	0.92871	-0.18479	0.74392
μ [Debye]			5.02990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24167147	Eh
Final Single Point Energy	-2074.26950653
Nuclear Repulsion	3435.41896807	Eh
Dispersion correction	-0.027835068	Eh

Report data

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